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Hello Developers, When defying a Structure where the periodicSites have an specific label , the cif file that is print by CifWriter doesnt use the labels when one is None,
from pymatgen.core import Lattice, Structure, Molecule
from pymatgen.io.cif import CifWriter
Python version
3.12.1
Pymatgen version
2024.3.1
Operating system version
No response
Current behavior
Hello Developers, When defying a Structure where the periodicSites have an specific label , the cif file that is print by CifWriter doesnt use the labels when one is None,
from pymatgen.core import Lattice, Structure, Molecule
from pymatgen.io.cif import CifWriter
coords = [[0, 0, 0], [0.75,0.5,0.75]]
lattice = Lattice.from_parameters(a=3.84, b=3.84, c=3.84, alpha=120,
beta=90, gamma=60)
struct = Structure(lattice, ["Si", "Si"], coords)
struct.sites[0].label = "Si1"
cif_writer = CifWriter(struct)
cif_writer.write_file("output.cif")
I obtained,
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si2
_cell_volume 40.03858081
cell_formula_units_Z 2
loop
_symmetry_equiv_pos_site_id
symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.75000000 0.50000000 0.75000000 1
Expected Behavior
I should expect
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_chemical_formula_sum Si2
_cell_volume 40.03858081
cell_formula_units_Z 2
loop
_symmetry_equiv_pos_site_id
symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si1 1 0.00000000 0.00000000 0.00000000 1
Si Si 1 0.75000000 0.50000000 0.75000000 1
Minimal example
No response
Relevant files to reproduce this bug
No response
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